| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2362852
Max Phase: Preclinical
Molecular Formula: C36H33N5O3
Molecular Weight: 583.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1ccccc1Cn1c(=O)n(Cc2ccc(C(=O)NC3CCN(Cc4ccccc4)CC3)cc2)c(=O)c2ccccc21
Standard InChI: InChI=1S/C36H33N5O3/c37-22-29-10-4-5-11-30(29)25-40-33-13-7-6-12-32(33)35(43)41(36(40)44)24-27-14-16-28(17-15-27)34(42)38-31-18-20-39(21-19-31)23-26-8-2-1-3-9-26/h1-17,31H,18-21,23-25H2,(H,38,42)
Standard InChI Key: GLJIJOOFMUBRGR-UHFFFAOYSA-N
Associated Targets(Human)
TAR DNA-binding protein 43 40113 Activities
Parathyroid hormone receptor 47172 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 583.69 | Molecular Weight (Monoisotopic): 583.2583 | AlogP: 4.53 | #Rotatable Bonds: 8 |
| Polar Surface Area: 100.13 | Molecular Species: BASE | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.52 | CX LogP: 4.97 | CX LogD: 3.81 |
| Aromatic Rings: 5 | Heavy Atoms: 44 | QED Weighted: 0.29 | Np Likeness Score: -1.41 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):